Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)Cc1cncc(-c2cc3c(I)n[nH]c3cc2F)c1
InChiKey
AFRACSHZDKQKPD-UHFFFAOYSA-N
Route Signature
03e96f3efae284f706cccb17faac3cbadefe8cea473cdd36115b385c66576231
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5a1429ecc2b6b992544393a6",
"signature": "03e96f3efae284f706cccb17faac3cbadefe8cea473cdd36115b385c66576231",
"contentHash": "812d65ca706d7dd697d57205b8e553c7d371a80d1a73f4cdb05158a045200e33",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_8a823b8a6ae6c06066340699",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00040",
"moleculeId": "sa_74c16df8a372770acffa2d2e",
"smiles": "CN(C)Cc1cncc(-c2cc3c(I)n[nH]c3cc2F)c1",
"routeLength": 9,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_74c16df8a372770acffa2d2e",
"inchikey": "AFRACSHZDKQKPD-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1cncc(-c2cc3c(I)n[nH]c3cc2F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16974",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_74c16df8a372770acffa2d2e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_74c16df8a372770acffa2d2e",
"inchikey": "AFRACSHZDKQKPD-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1cncc(-c2cc3c(I)n[nH]c3cc2F)c1"
},
"smiles": "CN(C)Cc1cncc(-c2cc3c(I)n[nH]c3cc2F)c1",
"reactionStepId": "sa_2f907b31e288f6cced71fd2b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160090380A1;1160;1857591\",\"rsmi\":\"I[I:16].[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[nH:13][n:14][cH:15][c:17]3[cH:18]2)[cH:19][n:20][cH:21]1>CN(C)C=O.[K+].O>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[nH:13][n:14][c:15]([I:16])[c:17]3[cH:18]2)[cH:19][n:20][cH:21]1\"},\"mapped_reaction_smiles\":\"I[I:16].[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[nH:13][n:14][cH:15][c:17]3[cH:18]2)[cH:19][n:20][cH:21]1>CN(C)C=O.[K+].O>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[nH:13][n:14][c:15]([I:16])[c:17]3[cH:18]2)[cH:19][n:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_2f907b31e288f6cced71fd2b",
"reactionHash": "50520e77979f14dacc94da237d836aeb934d18a5ff62a74d7739fbb6de809917"
},
"children": [
{
"id": "16975",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_b7a74a6bb0743f5650b56d6e",
"parentId": "16974",
"isLeaf": false,
"molecule": {
"id": "sa_b7a74a6bb0743f5650b56d6e",
"inchikey": "GTRZAOMJUIHXTN-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1cncc(-c2cc3cn[nH]c3cc2F)c1"
},
"smiles": "CN(C)Cc1cncc(-c2cc3cn[nH]c3cc2F)c1",
"reactionStepId": "sa_99c709d4214e886dacbd48e6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160090380A1;1159;1857590\",\"rsmi\":\"C1CCC([n:13]2[c:12]3[cH:11][c:9]([F:10])[c:8](-[c:7]4[cH:6][c:5]([CH2:4][N:2]([CH3:1])[CH3:3])[cH:20][n:19][cH:18]4)[cH:17][c:16]3[cH:15][n:14]2)OC1>CC[SiH](CC)CC.ClCCl.O=C(O)C(F)(F)F>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[nH:13][n:14][cH:15][c:16]3[cH:17]2)[cH:18][n:19][cH:20]1\"},\"mapped_reaction_smiles\":\"C1CCC([n:13]2[c:12]3[cH:11][c:9]([F:10])[c:8](-[c:7]4[cH:6][c:5]([CH2:4][N:2]([CH3:1])[CH3:3])[cH:20][n:19][cH:18]4)[cH:17][c:16]3[cH:15][n:14]2)OC1>CC[SiH](CC)CC.ClCCl.O=C(O)C(F)(F)F>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[nH:13][n:14][cH:15][c:16]3[cH:17]2)[cH:18][n:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_99c709d4214e886dacbd48e6",
"reactionHash": "3f742f0df37573eedb7c1802277215cf4ac951327fcb2b72e3a39dd6fde3fb80"
},
"children": [
{
"id": "16976",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_d124f2a7af23205f0246019e",
"parentId": "16975",
"isLeaf": false,
"molecule": {
"id": "sa_d124f2a7af23205f0246019e",
"inchikey": "PILPWWKKHNWIMU-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1cncc(-c2cc3cnn(C4CCCCO4)c3cc2F)c1"
},
"smiles": "CN(C)Cc1cncc(-c2cc3cnn(C4CCCCO4)c3cc2F)c1",
"reactionStepId": "sa_c72cfca7fa0d89848c54c5f2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160090380A1;1158;1857589\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]([CH2:4][N:2]([CH3:1])[CH3:3])[cH:26][n:25][cH:24]1.CC1(C)OB([c:8]2[c:9]([F:10])[cH:11][c:12]3[c:13]([cH:14]2)[cH:15][n:16][n:17]3[CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22][O:23]2)OC1(C)C>CO.COCCOC.ClCCl.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[c:13]([cH:14]2)[cH:15][n:16][n:17]3[CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22][O:23]2)[cH:24][n:25][cH:26]1\"},\"mapped_reaction_smiles\":\"Br[c:7]1[cH:6][c:5]([CH2:4][N:2]([CH3:1])[CH3:3])[cH:26][n:25][cH:24]1.CC1(C)OB([c:8]2[c:9]([F:10])[cH:11][c:12]3[c:13]([cH:14]2)[cH:15][n:16][n:17]3[CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22][O:23]2)OC1(C)C>CO.COCCOC.ClCCl.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[c:13]([cH:14]2)[cH:15][n:16][n:17]3[CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22][O:23]2)[cH:24][n:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_c72cfca7fa0d89848c54c5f2",
"reactionHash": "6afc1c805be3735f9451ffb5fd33f351110cab56d675c58f4649401fa6f3810e"
},
"children": [
{
"id": "16977",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_fd08d158746bfccfd56691ac",
"parentId": "16976",
"isLeaf": true,
"molecule": {
"id": "sa_fd08d158746bfccfd56691ac",
"inchikey": "KYVVKZWZFMYZEB-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1cncc(Br)c1"
},
"smiles": "CN(C)Cc1cncc(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16978",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_59ef98c95032b94649bd732a",
"parentId": "16976",
"isLeaf": false,
"molecule": {
"id": "sa_59ef98c95032b94649bd732a",
"inchikey": "WVGZHJCGJWFESJ-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc3cnn(C4CCCCO4)c3cc2F)OC1(C)C"
},
"smiles": "CC1(C)OB(c2cc3cnn(C4CCCCO4)c3cc2F)OC1(C)C",
"reactionStepId": "sa_9830ea394cecc4f52f6bc5ef",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160090380A1;0811;1857549\",\"rsmi\":\"Br[c:6]1[c:7]([F:8])[cH:9][c:10]2[c:11]([cH:12]1)[cH:13][n:14][n:15]2[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][O:21]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:23]([CH3:24])([CH3:25])[O:22]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([F:8])[cH:9][c:10]3[c:11]([cH:12]2)[cH:13][n:14][n:15]3[CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][O:21]2)[O:22][C:23]1([CH3:24])[CH3:25]\"},\"mapped_reaction_smiles\":\"Br[c:6]1[c:7]([F:8])[cH:9][c:10]2[c:11]([cH:12]1)[cH:13][n:14][n:15]2[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][O:21]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:23]([CH3:24])([CH3:25])[O:22]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([F:8])[cH:9][c:10]3[c:11]([cH:12]2)[cH:13][n:14][n:15]3[CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][O:21]2)[O:22][C:23]1([CH3:24])[CH3:25]\"}",
"reactionStep": {
"id": "sa_9830ea394cecc4f52f6bc5ef",
"reactionHash": "32d410eb5619ccb9920b9a413e977e3f3fc24c025720a7664f86064daa531a04"
},
"children": [
{
"id": "16979",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_a22e0b25eb3bee7528d64f30",
"parentId": "16978",
"isLeaf": false,
"molecule": {
"id": "sa_a22e0b25eb3bee7528d64f30",
"inchikey": "BANCUMVIYDWERW-UHFFFAOYSA-N",
"smiles": "Fc1cc2c(cnn2C2CCCCO2)cc1Br"
},
"smiles": "Fc1cc2c(cnn2C2CCCCO2)cc1Br",
"reactionStepId": "sa_8b75753282b0eb01ed00c8ba",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160090380A1;0810;1857548\",\"rsmi\":\"[CH:10]1=[CH:11][CH2:12][CH2:13][CH2:14][O:15]1.[F:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[cH:7][n:8][nH:9][c:16]2[cH:17]1>CCOC(C)=O.Cc1ccc(S(=O)(=O)O)cc1.ClCCl>[F:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[cH:7][n:8][n:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][O:15]3)[c:16]2[cH:17]1\"},\"mapped_reaction_smiles\":\"[CH:10]1=[CH:11][CH2:12][CH2:13][CH2:14][O:15]1.[F:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[cH:7][n:8][nH:9][c:16]2[cH:17]1>CCOC(C)=O.Cc1ccc(S(=O)(=O)O)cc1.ClCCl>[F:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[cH:7][n:8][n:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][O:15]3)[c:16]2[cH:17]1\"}",
"reactionStep": {
"id": "sa_8b75753282b0eb01ed00c8ba",
"reactionHash": "1234a7138015e310c3fab12e437a54e669d29be543aa7aa382ec456db4342bc6"
},
"children": [
{
"id": "16980",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_359472b115a712c065ff6c19",
"parentId": "16979",
"isLeaf": true,
"molecule": {
"id": "sa_359472b115a712c065ff6c19",
"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
},
"smiles": "C1=COCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16981",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_f474cd61b3235c7489efa2f1",
"parentId": "16979",
"isLeaf": false,
"molecule": {
"id": "sa_f474cd61b3235c7489efa2f1",
"inchikey": "ZNNFNEIFQIAWNY-UHFFFAOYSA-N",
"smiles": "Fc1cc2n[nH]cc2cc1Br"
},
"smiles": "Fc1cc2[nH]ncc2cc1Br",
"reactionStepId": "sa_55f4010f8587071d9e6a9be9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160090380A1;0809;1857547\",\"rsmi\":\"CC(=O)[n:9]1[n:8][cH:7][c:6]2[cH:5][c:3]([Br:4])[c:2]([F:1])[cH:11][c:10]21>CCOC(C)=O.CO.Cl>[F:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[cH:7][n:8][nH:9][c:10]2[cH:11]1\"},\"mapped_reaction_smiles\":\"CC(=O)[n:9]1[n:8][cH:7][c:6]2[cH:5][c:3]([Br:4])[c:2]([F:1])[cH:11][c:10]21>CCOC(C)=O.CO.Cl>[F:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[cH:7][n:8][nH:9][c:10]2[cH:11]1\"}",
"reactionStep": {
"id": "sa_55f4010f8587071d9e6a9be9",
"reactionHash": "535fd11eb5744c4eadb68eb53b4bad225df9076cb7744cd9f6407fd493db23db"
},
"children": [
{
"id": "16982",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_f7c280cde2042d0b6f2a050e",
"parentId": "16981",
"isLeaf": false,
"molecule": {
"id": "sa_f7c280cde2042d0b6f2a050e",
"inchikey": "FHZJEEQHCPTPHK-UHFFFAOYSA-N",
"smiles": "CC(=O)n1ncc2cc(Br)c(F)cc21"
},
"smiles": "CC(=O)n1ncc2cc(Br)c(F)cc21",
"reactionStepId": "sa_3547386bfe68ee8ce798ff62",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160090380A1;0808;1857546\",\"rsmi\":\"CC(C)CCO[N:5]=O.[CH3:1][C:2](=[O:3])[NH:4][c:14]1[c:7]([CH3:6])[cH:8][c:9]([Br:10])[c:11]([F:12])[cH:13]1>C1COCCOCCOCCOCCOCCO1.CC(=O)OC(C)=O.CC(=O)O.CCOC(C)=O.ClC(Cl)Cl.[K+]>[CH3:1][C:2](=[O:3])[n:4]1[n:5][cH:6][c:7]2[cH:8][c:9]([Br:10])[c:11]([F:12])[cH:13][c:14]12\"},\"mapped_reaction_smiles\":\"CC(C)CCO[N:5]=O.[CH3:1][C:2](=[O:3])[NH:4][c:14]1[c:7]([CH3:6])[cH:8][c:9]([Br:10])[c:11]([F:12])[cH:13]1>C1COCCOCCOCCOCCOCCO1.CC(=O)OC(C)=O.CC(=O)O.CCOC(C)=O.ClC(Cl)Cl.[K+]>[CH3:1][C:2](=[O:3])[n:4]1[n:5][cH:6][c:7]2[cH:8][c:9]([Br:10])[c:11]([F:12])[cH:13][c:14]12\"}",
"reactionStep": {
"id": "sa_3547386bfe68ee8ce798ff62",
"reactionHash": "9eb13da3d86260b753361c87374961d92fd01a8187026ac6bf828fe4c732a44e"
},
"children": [
{
"id": "16983",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_5051cf226243adb0afe4085e",
"parentId": "16982",
"isLeaf": false,
"molecule": {
"id": "sa_5051cf226243adb0afe4085e",
"inchikey": "KCEWAUIVDCPPQJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cc(F)c(Br)cc1C"
},
"smiles": "CC(=O)Nc1cc(F)c(Br)cc1C",
"reactionStepId": "sa_0218205dd7476f2f22097782",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160090380A1;0807;1857545\",\"rsmi\":\"Br[Br:10].[CH3:1][C:2](=[O:3])[NH:4][c:5]1[c:6]([CH3:7])[cH:8][cH:9][c:11]([F:12])[cH:13]1>CC(=O)O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[c:6]([CH3:7])[cH:8][c:9]([Br:10])[c:11]([F:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"Br[Br:10].[CH3:1][C:2](=[O:3])[NH:4][c:5]1[c:6]([CH3:7])[cH:8][cH:9][c:11]([F:12])[cH:13]1>CC(=O)O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[c:6]([CH3:7])[cH:8][c:9]([Br:10])[c:11]([F:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_0218205dd7476f2f22097782",
"reactionHash": "aae0a6565b04ebd8c9fed1998681dfd38b0d70fffba179520614a9dffc25da9e"
},
"children": [
{
"id": "16984",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "16983",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16985",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_34beee46fea794b1a2f8cd95",
"parentId": "16983",
"isLeaf": false,
"molecule": {
"id": "sa_34beee46fea794b1a2f8cd95",
"inchikey": "OSXGBILCTZUOGO-UHFFFAOYSA-N",
"smiles": "CC(O)=Nc1cc(F)ccc1C"
},
"smiles": "CC(=O)Nc1cc(F)ccc1C",
"reactionStepId": "sa_cb69ec74615b69fbebadbdc9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160090380A1;0806;1857544\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[c:6]([CH3:7])[cH:8][cH:9][c:10]([F:11])[cH:12]1>CCOC(C)=O.Cc1ccccc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[c:6]([CH3:7])[cH:8][cH:9][c:10]([F:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[c:6]([CH3:7])[cH:8][cH:9][c:10]([F:11])[cH:12]1>CCOC(C)=O.Cc1ccccc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[c:6]([CH3:7])[cH:8][cH:9][c:10]([F:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_cb69ec74615b69fbebadbdc9",
"reactionHash": "d65efcfaaf4983b1305c5b6bb961aa594744890981da670bfc13414ff08f016c"
},
"children": [
{
"id": "16986",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_d6dcadab562778982d7ce5ea",
"parentId": "16985",
"isLeaf": true,
"molecule": {
"id": "sa_d6dcadab562778982d7ce5ea",
"inchikey": "JLCDTNNLXUMYFQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(F)cc1N"
},
"smiles": "Cc1ccc(F)cc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16987",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "16985",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "16988",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_d2af9cd0d340bc2c78ac340a",
"parentId": "16982",
"isLeaf": true,
"molecule": {
"id": "sa_d2af9cd0d340bc2c78ac340a",
"inchikey": "OWFXIOWLTKNBAP-UHFFFAOYSA-N",
"smiles": "CC(C)CCON=O"
},
"smiles": "CC(C)CCON=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "16989",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "16978",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "16990",
"routeId": "sa_5a1429ecc2b6b992544393a6",
"moleculeId": "sa_bc6c113460696c6012e3bdf5",
"parentId": "16974",
"isLeaf": true,
"molecule": {
"id": "sa_bc6c113460696c6012e3bdf5",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"smiles": "II",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}